3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C27H30N4O4 — CID 158107348

About 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 158107348) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• PubChem CID: 158107348
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• SMILES: [C-]#[N+]c1ccc(OC)c(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)CCCC4)n(C)n2)c1
• InChI: InChI=1S/C27H30N4O4/c1-28-21-10-11-25(34-3)23(16-21)19(15-27(32)33)14-22-17-26(31(2)30-22)35-13-12-20-9-8-18-6-4-5-7-24(18)29-20/h8-11,16-17,19H,4-7,12-15H2,2-3H3,(H,32,33)
• InChIKey: FPZSIJIXPKXJMD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 90.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The IUPAC name of 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 158107348) is 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

What is the SMILES notation for 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The canonical SMILES for 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is [C-]#[N+]c1ccc(OC)c(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)CCCC4)n(C)n2)c1.

What is the InChIKey of 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The InChIKey is FPZSIJIXPKXJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-28-21-10-11-25(34-3)23(16-21)19(15-27(32)33)14-22-17-26(31(2)30-22)35-13-12-20-9-8-18-6-4-5-7-24(18)29-20/h8-11,16-17,19H,4-7,12-15H2,2-3H3,(H,32,33).

What are the key properties of 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-isocyano-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 158107348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).